
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  23.9.2b1
 |___|_|             

User:   aes38@compute-5
Date:   Mon Oct 23 00:45:03 2023
Arch:   x86_64
Pid:    330071
CWD:    /users/home/aes38/Rydberg/new/ammonia/spinmixing/TPSS
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 48
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/ammonia/spinmixing/fromsic/triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  convergence: {bands: occupied,
                density: 0.0001,
                eigenstates: 1e-06,
                energy: 0.0005}
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {force_complex_dtype: True,
         interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 1e-06 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/1

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Densities:
  Coarse grid: 144*144*136 grid
  Fine grid: 288*288*272 grid
  Total Charge: 0.000000 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 288*288*272 grid
  Using the PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [2, 0, 1]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 190.54 MiB
  Calculator: 54.16 MiB
    Density: 15.17 MiB
      Arrays: 15.11 MiB
      Localized functions: 0.06 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.23 MiB
      Arrays: 11.23 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 27.76 MiB
      Arrays psit_nG: 23.55 MiB
      Eigensolver: 4.21 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 48
Domain decomposition: 4 x 4 x 3

Number of atoms: 4
Number of atomic orbitals: 49
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  xc: TPSS

Input parameters:
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

Initialize ...

species:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 1e-06 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 288*288*272 grid
  Using the TPSS Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [2, 0, 1]
 

XC parameters: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 262.77 MiB
  Calculator: 55.43 MiB
    Density: 15.17 MiB
      Arrays: 15.11 MiB
      Localized functions: 0.06 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.49 MiB
      Arrays: 11.23 MiB
      XC: 1.26 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 27.76 MiB
      Arrays psit_nG: 23.55 MiB
      Eigensolver: 4.21 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 48
Domain decomposition: 4 x 4 x 3

Number of atoms: 4
Number of atomic orbitals: 49
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .----------------------------------------------------.  
             /|                                                    |  
            / |                                                    |  
           /  |                                                    |  
          /   |                                                    |  
         /    |                                                    |  
        /     |                                                    |  
       /      |                                                    |  
      /       |                                                    |  
     /        |                                                    |  
    /         |                                                    |  
   /          |                                                    |  
  /           |                                                    |  
 *            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                   N                                |  
 |            |                 H   H                              |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            .----------------------------------------------------.  
 |           /                                                    /   
 |          /                                                    /    
 |         /                                                    /     
 |        /                                                    /      
 |       /                                                    /       
 |      /                                                    /        
 |     /                                                    /         
 |    /                                                    /          
 |   /                                                    /           
 |  /                                                    /            
 | /                                                    /             
 |/                                                    /              
 *----------------------------------------------------*               

Positions:
   0 N     10.811924   10.468765   10.381028    ( 0.0000,  0.0000,  0.0000)
   1 H     10.811924   11.406294   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 H     11.623849   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    21.623849    0.000000    0.000000   144     0.1502
  2. axis:    no     0.000000   21.406294    0.000000   144     0.1487
  3. axis:    no     0.000000    0.000000   20.381028   136     0.1499

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1496

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 00:46:03   -14.175585  -0.50  -3.82    -2.0000           8
iter:   2 00:46:26   -14.186204  -1.17  -3.79    -2.0000           8
iter:   3 00:46:47   -14.185842  -0.46  -3.98    -2.0000           7
iter:   4 00:47:10   -14.187053c -0.99  -4.18c   -2.0000           8
iter:   5 00:47:33   -14.187217c -0.64  -3.76    -2.0000           8
iter:   6 00:48:02   -14.186885c -0.27  -3.78    -2.0000          10
iter:   7 00:48:25   -14.185221c +0.17  -3.68    -2.0000           8
iter:   8 00:48:48   -14.187490c -0.09  -4.24c   -2.0000           8
iter:   9 00:49:06   -14.168513  +0.88  -3.78    -2.0000           6
iter:  10 00:49:26   -14.192807  -0.37  -4.38c   -2.0000           7
iter:  11 00:49:47   -14.194992  -0.57  -3.99    -2.0000           7
iter:  12 00:50:02   -14.195472c -0.38  -4.29c   -2.0000           5
iter:  13 00:50:22   -14.190762  +0.29  -4.70c   -2.0000           7
iter:  14 00:50:35   -14.197115  -1.13  -3.92    -2.0000           4
iter:  15 00:50:50   -14.197289  -0.95  -4.69c   -2.0000           5
iter:  16 00:51:05   -14.197206c -0.73  -4.46c   -2.0000           5
iter:  17 00:51:25   -14.189136  +0.41  -4.22c   -2.0000           7
iter:  18 00:51:43   -14.197689  -1.04  -4.16c   -2.0000           6
iter:  19 00:51:55   -14.198063  -2.57  -3.97    -2.0000           4
iter:  20 00:52:02   -14.198072c -2.01  -4.18c   -2.0000           2
iter:  21 00:52:12   -14.198061c -1.88  -4.20c   -2.0000           3
iter:  22 00:52:24   -14.197566c -0.89  -3.96    -2.0000           4
iter:  23 00:52:28   -14.198128c -2.46  -3.87    -2.0000           1
iter:  24 00:52:33   -14.198148c -3.04  -4.35c   -2.0000           1
iter:  25 00:52:40   -14.198136c -2.40  -3.85    -2.0000           2
iter:  26 00:52:47   -14.198116c -2.08  -3.87    -2.0000           2
iter:  27 00:52:51   -14.198148c -2.95  -4.39c   -2.0000           1
iter:  28 00:52:55   -14.198153c -3.19  -4.58c   -2.0000           1
iter:  29 00:52:59   -14.198149c -3.04  -4.33c   -2.0000           1
iter:  30 00:53:03   -14.198149c -3.04  -4.44c   -2.0000           1
iter:  31 00:53:08   -14.198154c -3.59  -4.75c   -2.0000           1
iter:  32 00:53:12   -14.198155c -3.57  -4.70c   -2.0000           1
iter:  33 00:53:16   -14.198152c -3.43  -4.57c   -2.0000           1
iter:  34 00:53:20   -14.198154c -3.92  -5.01c   -2.0000           1
iter:  35 00:53:27   -14.198154c -4.05  -4.24c   -2.0000           2
iter:  36 00:53:31   -14.198154c -4.03  -5.03c   -2.0000           1
iter:  37 00:53:36   -14.198153c -3.94  -4.93c   -2.0000           1
iter:  38 00:53:40   -14.198153c -4.00  -5.11c   -2.0000           1
iter:  39 00:53:44   -14.198154c -4.12  -5.31c   -2.0000           1
iter:  40 00:53:48   -14.198153c -4.03  -5.26c   -2.0000           1
iter:  41 00:53:52   -14.198153c -4.28  -5.41c   -2.0000           1
iter:  42 00:53:57   -14.198153c -4.50  -5.48c   -2.0000           1
iter:  43 00:54:01   -14.198153c -4.35  -5.52c   -2.0000           1
iter:  44 00:54:05   -14.198151c -3.80  -5.33c   -2.0000           1
iter:  45 00:54:09   -14.198151c -3.88  -5.65c   -2.0000           1
iter:  46 00:54:13   -14.198152c -3.78  -5.21c   -2.0000           1
iter:  47 00:54:18   -14.198153c -4.63  -5.77c   -2.0000           1
iter:  48 00:54:25   -14.198153c -4.64  -4.49c   -2.0000           2
iter:  49 00:54:29   -14.198153c -4.27  -5.38c   -2.0000           1
iter:  50 00:54:33   -14.198153c -4.63  -5.79c   -2.0000           1
iter:  51 00:54:37   -14.198154c -4.65  -5.64c   -2.0000           1
iter:  52 00:54:41   -14.198153c -4.24  -5.33c   -2.0000           1
iter:  53 00:54:46   -14.198153c -4.93  -6.08c   -2.0000           1
iter:  54 00:54:50   -14.198153c -4.98  -5.72c   -2.0000           1
iter:  55 00:54:54   -14.198153c -4.66  -5.50c   -2.0000           1
iter:  56 00:54:58   -14.198153c -4.83  -5.65c   -2.0000           1
iter:  57 00:55:03   -14.198153c -4.42  -5.27c   -2.0000           1
iter:  58 00:55:07   -14.198153c -4.80  -6.07c   -2.0000           1
iter:  59 00:55:11   -14.198154c -4.78  -5.58c   -2.0000           1
iter:  60 00:55:15   -14.198153c -4.62  -5.41c   -2.0000           1
iter:  61 00:55:19   -14.198153c -4.35  -5.18c   -2.0000           1
iter:  62 00:55:26   -14.198152c -4.23  -4.51c   -2.0000           2
iter:  63 00:55:31   -14.198153c -4.43  -5.15c   -2.0000           1
iter:  64 00:55:35   -14.198153c -4.52  -5.02c   -2.0000           1
iter:  65 00:55:39   -14.198153c -4.07  -4.62c   -2.0000           1
iter:  66 00:55:49   -14.198150c -3.30  -4.33c   -2.0000           3
iter:  67 00:55:53   -14.198154c -3.93  -4.57c   -2.0000           1
iter:  68 00:56:00   -14.198153c -4.07  -4.32c   -2.0000           2
iter:  69 00:56:10   -14.198123c -2.57  -4.05c   -2.0000           3
iter:  70 00:56:22   -14.198151c -3.68  -4.76c   -2.0000           4
iter:  71 00:56:26   -14.198153c -4.13  -4.30c   -2.0000           1
iter:  72 00:56:36   -14.198150c -3.28  -4.20c   -2.0000           3
iter:  73 00:56:43   -14.198154c -4.36  -4.27c   -2.0000           2
iter:  74 00:56:52   -14.198123c -2.60  -3.88    -2.0000           3
iter:  75 00:57:05   -14.198152c -3.90  -4.51c   -2.0000           4
iter:  76 00:57:09   -14.198152c -4.07  -4.37c   -2.0000           1
iter:  77 00:57:19   -14.198150c -3.40  -4.29c   -2.0000           3
iter:  78 00:57:23   -14.198152c -4.42  -4.29c   -2.0000           1
iter:  79 00:57:38   -14.198025c -1.86  -4.07c   -2.0000           5
iter:  80 00:57:50   -14.198151c -3.70  -4.05c   -2.0000           4
iter:  81 00:57:54   -14.198151c -3.80  -4.47c   -2.0000           1
iter:  82 00:57:59   -14.198152c -4.20  -4.55c   -2.0000           1
iter:  83 00:58:11   -14.198098c -2.10  -4.19c   -2.0000           4
iter:  84 00:58:23   -14.198152c -4.04  -3.96    -2.0000           4
iter:  85 00:58:30   -14.198152c -4.08  -4.18c   -2.0000           2
iter:  86 00:58:43   -14.198135c -2.65  -4.22c   -2.0000           4
iter:  87 00:58:52   -14.198152c -3.94  -3.93    -2.0000           3
iter:  88 00:58:56   -14.198152c -3.99  -4.92c   -2.0000           1
iter:  89 00:59:01   -14.198153c -4.84  -4.72c   -2.0000           1
iter:  90 00:59:10   -14.198135c -2.52  -3.93    -2.0000           3
iter:  91 00:59:23   -14.198151c -3.74  -4.66c   -2.0000           4
iter:  92 00:59:32   -14.198152c -3.91  -4.47c   -2.0000           3
iter:  93 00:59:36   -14.198153c -4.47  -4.91c   -2.0000           1
iter:  94 00:59:46   -14.198138c -2.62  -3.94    -2.0000           3
iter:  95 00:59:59   -14.198152c -3.96  -4.73c   -2.0000           4
iter:  96 01:00:06   -14.198152c -4.02  -4.36c   -2.0000           2
iter:  97 01:00:18   -14.198097c -2.02  -4.05c   -2.0000           4
iter:  98 01:00:30   -14.198147c -3.15  -4.00    -2.0000           4
iter:  99 01:00:40   -14.198152c -3.83  -4.14c   -2.0000           3
iter: 100 01:00:44   -14.198152c -4.67  -4.60c   -2.0000           1
iter: 101 01:00:54   -14.198149c -3.60  -4.34c   -2.0000           3
iter: 102 01:01:01   -14.198152c -4.80  -4.53c   -2.0000           2
iter: 103 01:01:13   -14.198105c -2.19  -3.94    -2.0000           4
iter: 104 01:01:25   -14.198153c -3.79  -4.07c   -2.0000           4
iter: 105 01:01:32   -14.198151c -3.87  -4.58c   -2.0000           2
iter: 106 01:01:39   -14.198151c -4.17  -4.69c   -2.0000           2
iter: 107 01:01:49   -14.198149c -3.71  -4.41c   -2.0000           3
iter: 108 01:01:56   -14.198152c -4.72  -4.45c   -2.0000           2
iter: 109 01:02:08   -14.198125c -2.38  -3.99    -2.0000           4
iter: 110 01:02:21   -14.198153c -3.97  -4.12c   -2.0000           4
iter: 111 01:02:27   -14.198151c -3.89  -4.73c   -2.0000           2
iter: 112 01:02:32   -14.198151c -4.76  -4.93c   -2.0000           1
iter: 113 01:02:39   -14.198151c -5.16  -4.69c   -2.0000           2
iter: 114 01:02:46   -14.198151c -4.18  -4.58c   -2.0000           2
iter: 115 01:02:52   -14.198150c -4.11  -4.68c   -2.0000           2
iter: 116 01:02:59   -14.198151c -4.18  -4.67c   -2.0000           2
iter: 117 01:03:06   -14.198152c -4.84  -4.85c   -2.0000           2
iter: 118 01:03:11   -14.198152c -5.17  -4.94c   -2.0000           1
iter: 119 01:03:15   -14.198151c -5.11  -5.26c   -2.0000           1
iter: 120 01:03:19   -14.198151c -5.32  -5.52c   -2.0000           1
iter: 121 01:03:23   -14.198151c -5.12  -4.97c   -2.0000           1
iter: 122 01:03:27   -14.198151c -4.99  -4.90c   -2.0000           1
iter: 123 01:03:32   -14.198152c -5.20  -4.90c   -2.0000           1
iter: 124 01:03:41   -14.198151c -4.93  -4.47c   -2.0000           3
iter: 125 01:03:46   -14.198151c -4.89  -4.65c   -2.0000           1
iter: 126 01:03:50   -14.198151c -4.29  -4.24c   -2.0000           1
iter: 127 01:03:59   -14.198151c -4.75  -4.45c   -2.0000           3
iter: 128 01:04:04   -14.198150c -3.53  -4.45c   -2.0000           1
iter: 129 01:04:11   -14.198152c -4.78  -4.49c   -2.0000           2
iter: 130 01:04:18   -14.198152c -4.24  -4.31c   -2.0000           2
iter: 131 01:04:22   -14.198151c -4.36  -5.00c   -2.0000           1
iter: 132 01:04:26   -14.198152c -4.76  -4.66c   -2.0000           1
iter: 133 01:04:36   -14.198151c -4.30  -4.41c   -2.0000           3
iter: 134 01:04:40   -14.198152c -4.87  -4.83c   -2.0000           1
iter: 135 01:04:47   -14.198152c -4.91  -4.67c   -2.0000           2
iter: 136 01:04:57   -14.198147c -3.23  -4.16c   -2.0000           3
iter: 137 01:05:06   -14.198151c -3.96  -3.98    -2.0000           3
iter: 138 01:05:11   -14.198151c -3.79  -4.97c   -2.0000           1
iter: 139 01:05:17   -14.198151c -4.20  -4.22c   -2.0000           2
iter: 140 01:05:22   -14.198151c -4.23  -4.58c   -2.0000           1
iter: 141 01:05:26   -14.198151c -4.61  -5.23c   -2.0000           1
iter: 142 01:05:33   -14.198151c -4.77  -4.50c   -2.0000           2
iter: 143 01:05:37   -14.198151c -4.68  -5.07c   -2.0000           1
iter: 144 01:05:41   -14.198152c -4.81  -4.98c   -2.0000           1
iter: 145 01:05:45   -14.198152c -5.01  -5.27c   -2.0000           1
iter: 146 01:05:50   -14.198152c -5.28  -5.47c   -2.0000           1
iter: 147 01:05:54   -14.198152c -4.86  -5.06c   -2.0000           1
iter: 148 01:05:58   -14.198152c -4.60  -5.19c   -2.0000           1
iter: 149 01:06:02   -14.198152c -5.48  -5.80c   -2.0000           1
iter: 150 01:06:06   -14.198152c -5.47  -5.70c   -2.0000           1
iter: 151 01:06:11   -14.198152c -4.91  -5.44c   -2.0000           1
iter: 152 01:06:15   -14.198152c -5.12  -5.44c   -2.0000           1
iter: 153 01:06:22   -14.198152c -5.04  -4.53c   -2.0000           2
iter: 154 01:06:26   -14.198151c -4.60  -5.14c   -2.0000           1
iter: 155 01:06:31   -14.198151c -5.31  -5.54c   -2.0000           1
iter: 156 01:06:35   -14.198151c -5.63  -5.56c   -2.0000           1
iter: 157 01:06:39   -14.198151c -5.28  -5.36c   -2.0000           1
iter: 158 01:06:43   -14.198152c -5.17  -5.29c   -2.0000           1
iter: 159 01:06:47   -14.198152c -5.53  -5.45c   -2.0000           1
iter: 160 01:06:52   -14.198152c -5.45  -5.23c   -2.0000           1
iter: 161 01:06:56   -14.198151c -4.68  -4.84c   -2.0000           1
iter: 162 01:07:03   -14.198151c -4.21  -4.38c   -2.0000           2
iter: 163 01:07:07   -14.198151c -4.47  -4.82c   -2.0000           1
iter: 164 01:07:14   -14.198151c -4.67  -4.40c   -2.0000           2
iter: 165 01:07:18   -14.198150c -3.64  -4.56c   -2.0000           1
iter: 166 01:07:22   -14.198151c -4.40  -5.27c   -2.0000           1
iter: 167 01:07:27   -14.198151c -4.82  -5.41c   -2.0000           1
iter: 168 01:07:34   -14.198151c -4.33  -4.45c   -2.0000           2
iter: 169 01:07:38   -14.198152c -4.64  -5.10c   -2.0000           1
iter: 170 01:07:45   -14.198151c -4.55  -4.44c   -2.0000           2
iter: 171 01:07:49   -14.198151c -4.03  -4.60c   -2.0000           1
iter: 172 01:07:53   -14.198151c -4.47  -4.68c   -2.0000           1
iter: 173 01:08:03   -14.198151c -4.44  -4.28c   -2.0000           3
iter: 174 01:08:07   -14.198151c -4.38  -4.82c   -2.0000           1
iter: 175 01:08:11   -14.198151c -4.59  -4.96c   -2.0000           1
iter: 176 01:08:16   -14.198151c -5.05  -5.17c   -2.0000           1
iter: 177 01:08:20   -14.198151c -4.49  -4.92c   -2.0000           1
iter: 178 01:08:29   -14.198150c -3.77  -4.38c   -2.0000           3
iter: 179 01:08:34   -14.198151c -4.53  -4.87c   -2.0000           1
iter: 180 01:08:38   -14.198151c -4.52  -4.49c   -2.0000           1
iter: 181 01:08:47   -14.198150c -3.86  -4.25c   -2.0000           3
iter: 182 01:08:52   -14.198152c -4.66  -4.42c   -2.0000           1
iter: 183 01:09:04   -14.198138c -2.86  -4.04c   -2.0000           4
iter: 184 01:09:13   -14.198151c -4.55  -3.87    -2.0000           3
iter: 185 01:09:18   -14.198151c -4.02  -4.36c   -2.0000           1
iter: 186 01:09:27   -14.198150c -3.91  -4.07c   -2.0000           3
iter: 187 01:09:32   -14.198151c -4.39  -4.38c   -2.0000           1
iter: 188 01:09:44   -14.198150c -3.76  -4.94c   -2.0000           4
iter: 189 01:09:53   -14.198151c -4.59  -4.07c   -2.0000           3
iter: 190 01:09:58   -14.198151c -3.94  -4.93c   -2.0000           1
iter: 191 01:10:02   -14.198152c -5.18  -5.68c   -2.0000           1
iter: 192 01:10:06   -14.198152c -5.61  -5.21c   -2.0000           1
iter: 193 01:10:11   -14.198151c -4.37  -4.64c   -2.0000           1
iter: 194 01:10:20   -14.198150c -3.63  -4.27c   -2.0000           3
iter: 195 01:10:24   -14.198151c -4.24  -4.39c   -2.0000           1
iter: 196 01:10:37   -14.198146c -3.09  -4.33c   -2.0000           4
iter: 197 01:10:52   -14.198152c -4.67  -4.32c   -2.0000           5
iter: 198 01:10:56   -14.198151c -4.18  -5.04c   -2.0000           1
iter: 199 01:11:00   -14.198151c -5.18  -5.15c   -2.0000           1
iter: 200 01:11:04   -14.198151c -4.94  -4.67c   -2.0000           1
iter: 201 01:11:14   -14.198150c -3.61  -4.16c   -2.0000           3
iter: 202 01:11:24   -14.198151c -4.37  -4.25c   -2.0000           3
iter: 203 01:11:28   -14.198151c -4.33  -4.54c   -2.0000           1
iter: 204 01:11:35   -14.198151c -4.55  -4.42c   -2.0000           2
iter: 205 01:11:44   -14.198143c -2.83  -3.91    -2.0000           3
iter: 206 01:12:00   -14.198151c -4.34  -3.74    -2.0000           5
iter: 207 01:12:06   -14.198150c -3.40  -4.19c   -2.0000           2
iter: 208 01:12:21   -14.198142c -2.75  -4.15c   -2.0000           5
iter: 209 01:12:36   -14.198151c -4.08  -4.29c   -2.0000           5
iter: 210 01:12:46   -14.198150c -3.51  -4.37c   -2.0000           3
iter: 211 01:12:50   -14.198152c -4.35  -4.93c   -2.0000           1
iter: 212 01:12:57   -14.198152c -5.71  -4.75c   -2.0000           2
iter: 213 01:13:04   -14.198151c -3.87  -4.39c   -2.0000           2
iter: 214 01:13:08   -14.198152c -4.40  -5.45c   -2.0000           1
iter: 215 01:13:12   -14.198152c -4.80  -4.68c   -2.0000           1
iter: 216 01:13:19   -14.198152c -4.63  -4.42c   -2.0000           2
iter: 217 01:13:26   -14.198151c -3.95  -4.55c   -2.0000           2
iter: 218 01:13:33   -14.198151c -4.58  -4.70c   -2.0000           2
iter: 219 01:13:40   -14.198151c -4.56  -4.44c   -2.0000           2
iter: 220 01:13:47   -14.198150c -3.58  -4.14c   -2.0000           2
iter: 221 01:14:00   -14.198074c -1.96  -4.02c   -2.0000           4
iter: 222 01:14:17   -14.198151c -4.26  -4.35c   -2.0000           6
iter: 223 01:14:24   -14.198151c -4.04  -4.44c   -2.0000           2
iter: 224 01:14:31   -14.198151c -4.82  -5.07c   -2.0000           2
iter: 225 01:14:35   -14.198152c -5.01  -4.89c   -2.0000           1
iter: 226 01:14:40   -14.198152c -4.46  -4.88c   -2.0000           1
iter: 227 01:14:44   -14.198152c -5.12  -5.32c   -2.0000           1
iter: 228 01:14:48   -14.198152c -5.39  -5.48c   -2.0000           1
iter: 229 01:14:52   -14.198151c -5.15  -5.14c   -2.0000           1
iter: 230 01:14:57   -14.198151c -4.39  -5.12c   -2.0000           1
iter: 231 01:15:01   -14.198152c -5.76  -5.71c   -2.0000           1
iter: 232 01:15:05   -14.198152c -6.29c -6.05c   -2.0000           1

Occupied states converged after 532 e/g evaluations
Unoccupied states are not converged.

Converged after 232 iterations.

Dipole moment: (-0.000180, 0.451007, 0.333730) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.493905)
   1 H  ( 0.000000,  0.000000, -0.000094)
   2 H  ( 0.000000,  0.000000, -0.006479)
   3 H  ( 0.000000,  0.000000, -0.006471)

Energy contributions relative to reference atoms: (reference = -1519.191991)

Kinetic:        +18.313976
Potential:      -17.617868
External:        +0.000000
XC:             -15.144256
Entropy (-ST):   +0.000000
Local:           +0.249996
SIC:             +0.000000
--------------------------
Free energy:    -14.198152
Extrapolated:   -14.198152

Spin contamination: 0.020944 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -26.45404    1.00000    -27.75351    1.00000
    1    -16.39546    1.00000    -16.86228    1.00000
    2    -16.05453    1.00000    -16.73870    1.00000
    3     -9.74551    0.00000    -13.99726    1.00000
    4     -2.03108    0.00000     -2.82032    0.00000
    5     -0.28655    0.00000     -1.55638    1.00000
    6     -0.14394    0.00000     -1.04874    0.00000
    7      0.20090    0.00000     -0.65382    0.00000
    8      0.43674    0.00000     -0.28743    0.00000
    9      0.55717    0.00000     -0.27535    0.00000
   10      0.57902    0.00000     -0.06268    0.00000
   11      0.72989    0.00000     -0.01600    0.00000
   12      0.74499    0.00000      0.22918    0.00000
   13      0.77598    0.00000      0.26228    0.00000

Fermi level: inf

Writing to triplet.gpw (mode='all')

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.046     0.046   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 2.110     0.002   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.000     0.000   0.0% |
 Communicate:                                0.255     0.255   0.0% |
 Hartree integrate/restrict:                 0.049     0.049   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.154     0.006   0.0% |
  Communicate from 1D:                       0.033     0.033   0.0% |
  Communicate from 2D:                       0.029     0.029   0.0% |
  Communicate to 1D:                         0.024     0.024   0.0% |
  Communicate to 2D:                         0.033     0.033   0.0% |
  FFT 1D:                                    0.010     0.010   0.0% |
  FFT 2D:                                    0.019     0.019   0.0% |
 XC 3D grid:                                 1.642     1.642   0.1% |
 vbar:                                       0.005     0.005   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                1796.136     1.038   0.1% |
 Apply hamiltonian:                          0.552     0.552   0.0% |
 Density:                                    0.041     0.000   0.0% |
  Atomic density matrices:                   0.002     0.002   0.0% |
  Mix:                                       0.032     0.032   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.007     0.007   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                1792.458    53.528   3.0% ||
  Get Search Direction:                    238.289   238.289  13.2% |----|
  Inner loop:                             1485.144    77.522   4.3% |-|
   Energy and gradients:                   317.461     8.158   0.5% |
    Unitary gradients:                       8.480     8.480   0.5% |
    e/g grid calculations:                 300.822     8.193   0.5% |
     Apply hamiltonian:                    292.629   292.629  16.2% |-----|
   Unitary matrix:                           0.300     0.300   0.0% |
   Update Kohn-Sham energy:               1089.861     0.026   0.0% |
    Density:                                24.469     0.015   0.0% |
     Atomic density matrices:                2.346     2.346   0.1% |
     Mix:                                   17.375    17.375   1.0% |
     Multipole moments:                      0.069     0.069   0.0% |
     Pseudo density:                         4.665     4.651   0.3% |
      Symmetrize density:                    0.014     0.014   0.0% |
    Hamiltonian:                          1065.366     1.378   0.1% |
     Atomic:                                 0.181     0.178   0.0% |
      XC Correction:                         0.002     0.002   0.0% |
     Calculate atomic Hamiltonians:          0.203     0.203   0.0% |
     Communicate:                           64.443    64.443   3.6% ||
     Hartree integrate/restrict:            19.005    19.005   1.1% |
     New Kinetic Energy:                    14.153    14.153   0.8% |
     Poisson:                               92.379     3.122   0.2% |
      Communicate from 1D:                  21.336    21.336   1.2% |
      Communicate from 2D:                  21.511    21.511   1.2% |
      Communicate to 1D:                    13.764    13.764   0.8% |
      Communicate to 2D:                    18.695    18.695   1.0% |
      FFT 1D:                                5.403     5.403   0.3% |
      FFT 2D:                                8.548     8.548   0.5% |
     XC 3D grid:                           871.604   871.604  48.2% |------------------|
     vbar:                                   2.021     2.021   0.1% |
  Orthonormalize:                           15.498     0.102   0.0% |
   calc_s_matrix:                            1.830     1.830   0.1% |
   inverse-cholesky:                         1.167     1.167   0.1% |
   projections:                              0.064     0.064   0.0% |
   rotate_psi_s:                            12.335    12.335   0.7% |
 Hamiltonian:                                1.975     0.003   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.000     0.000   0.0% |
  Communicate:                               0.119     0.119   0.0% |
  Hartree integrate/restrict:                0.032     0.032   0.0% |
  New Kinetic Energy:                        0.026     0.026   0.0% |
  Poisson:                                   0.154     0.005   0.0% |
   Communicate from 1D:                      0.035     0.035   0.0% |
   Communicate from 2D:                      0.028     0.028   0.0% |
   Communicate to 1D:                        0.026     0.026   0.0% |
   Communicate to 2D:                        0.034     0.034   0.0% |
   FFT 1D:                                   0.010     0.010   0.0% |
   FFT 2D:                                   0.016     0.016   0.0% |
  XC 3D grid:                                1.637     1.637   0.1% |
  vbar:                                      0.004     0.004   0.0% |
 Orthonormalize:                             0.073     0.000   0.0% |
  Orthonormalize:                            0.073     0.000   0.0% |
   calc_s_matrix:                            0.008     0.008   0.0% |
   inverse-cholesky:                         0.010     0.010   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.054     0.054   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       9.961     9.961   0.6% |
-------------------------------------------------------------------
Total:                                              1808.253 100.0%

Memory usage: 753.50 MiB
Date: Mon Oct 23 01:15:11 2023
